CID 161462532

C134H90AlCuF12Ir4N18O4S-4 — CID 161462532

IUPAC—
SMILESCC(C)(C)Cc1cc2c3ccc[c-]c3c3ncc(-c4c(F)cccc4F)n3c2s1.Cc1c[c-]c2c(c1)c1c(F)c(C(C)C(F)(F)F)c(F)cc1n1cc(C)nc21.Cc1cc2c3cccc(F)c3c3nc(F)c[c-]c3n2n1.Cc1ccc2cccnc2c1O[Al]Oc1ccc(-c2ccccc2)cc1.Cc1cn2c3ccccc3c3cc(F)c[c-]c3c2n1.O=C(C=C(O)CF)CF.[Cu+2].[Ir].[Ir].[Ir].[Ir].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C24H19F2N2S.C20H14F5N2.C16H10FN2.C15H8F2N3.C12H10O.C10H9NO.C5H6F2O2.Al.Cu.4Ir/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-24(2,3)12-14-11-17-15-7-4-5-8-16(15)22-27-13-20(28(22)23(17)29-14)21-18(25)9-6-10-19(21)26;1-9-4-5-12-13(6-9)17-15(27-8-10(2)26-19(12)27)7-14(21)16(18(17)22)11(3)20(23,24)25;1-10-9-19-15-5-3-2-4-12(15)14-8-11(17)6-7-13(14)16(19)18-10;1-8-7-12-9-3-2-4-10(16)14(9)15-11(20(12)19-8)5-6-13(17)18-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-4-5-8-3-2-6-11-9(8)10(7)12;6-2-4(8)1-5(9)3-7;;;;;;/h1-16H;4-7,9-11,13H,12H2,1-3H3;4,6-8,11H,1-3H3;2-6,8-9H,1H3;2-4,6-7H,1H3;1-9,13H;2-6,12H,1H3;1,8H,2-3H2;;;;;;/q-2;4*-1;;;;2*+2;;;;/p-2
InChIKeyBRHKYJLDOCCVHF-UHFFFAOYSA-L
MW3135.75 g/mol
LogP32.60
Rot. Bonds11

About CID 161462532

CID 161462532 (PubChem CID 161462532) has the molecular formula C134H90AlCuF12Ir4N18O4S-4 and a molecular weight of 3135.75 g/mol.

Molecular Properties

Compound NameCID 161462532
PubChem CID161462532
Molecular FormulaC134H90AlCuF12Ir4N18O4S-4
Molecular Weight3135.75 g/mol
Exact Mass3136.46
IUPAC Name—
SMILESCC(C)(C)Cc1cc2c3ccc[c-]c3c3ncc(-c4c(F)cccc4F)n3c2s1.Cc1c[c-]c2c(c1)c1c(F)c(C(C)C(F)(F)F)c(F)cc1n1cc(C)nc21.Cc1cc2c3cccc(F)c3c3nc(F)c[c-]c3n2n1.Cc1ccc2cccnc2c1O[Al]Oc1ccc(-c2ccccc2)cc1.Cc1cn2c3ccccc3c3cc(F)c[c-]c3c2n1.O=C(C=C(O)CF)CF.[Cu+2].[Ir].[Ir].[Ir].[Ir].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C24H19F2N2S.C20H14F5N2.C16H10FN2.C15H8F2N3.C12H10O.C10H9NO.C5H6F2O2.Al.Cu.4Ir/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-24(2,3)12-14-11-17-15-7-4-5-8-16(15)22-27-13-20(28(22)23(17)29-14)21-18(25)9-6-10-19(21)26;1-9-4-5-12-13(6-9)17-15(27-8-10(2)26-19(12)27)7-14(21)16(18(17)22)11(3)20(23,24)25;1-10-9-19-15-5-3-2-4-12(15)14-8-11(17)6-7-13(14)16(19)18-10;1-8-7-12-9-3-2-4-10(16)14(9)15-11(20(12)19-8)5-6-13(17)18-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-4-5-8-3-2-6-11-9(8)10(7)12;6-2-4(8)1-5(9)3-7;;;;;;/h1-16H;4-7,9-11,13H,12H2,1-3H3;4,6-8,11H,1-3H3;2-6,8-9H,1H3;2-4,6-7H,1H3;1-9,13H;2-6,12H,1H3;1,8H,2-3H2;;;;;;/q-2;4*-1;;;;2*+2;;;;/p-2
InChIKeyBRHKYJLDOCCVHF-UHFFFAOYSA-L
XLogP32.60
TPSA256.28 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003135.75
LogP ≤ 532.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161462532?
The IUPAC name of CID 161462532 (CID 161462532) is not available.
What is the SMILES notation for CID 161462532?
The canonical SMILES for CID 161462532 is CC(C)(C)Cc1cc2c3ccc[c-]c3c3ncc(-c4c(F)cccc4F)n3c2s1.Cc1c[c-]c2c(c1)c1c(F)c(C(C)C(F)(F)F)c(F)cc1n1cc(C)nc21.Cc1cc2c3cccc(F)c3c3nc(F)c[c-]c3n2n1.Cc1ccc2cccnc2c1O[Al]Oc1ccc(-c2ccccc2)cc1.Cc1cn2c3ccccc3c3cc(F)c[c-]c3c2n1.O=C(C=C(O)CF)CF.[Cu+2].[Ir].[Ir].[Ir].[Ir].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of CID 161462532?
The InChIKey is BRHKYJLDOCCVHF-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H16N8.C24H19F2N2S.C20H14F5N2.C16H10FN2.C15H8F2N3.C12H10O.C10H9NO.C5H6F2O2.Al.Cu.4Ir/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-24(2,3)12-14-11-17-15-7-4-5-8-16(15)22-27-13-20(28(22)23(17)29-14)21-18(25)9-6-10-19(21)26;1-9-4-5-12-13(6-9)17-15(27-8-10(2)26-19(12)27)7-14(21)16(18(17)22)11(3)20(23,24)25;1-10-9-19-15-5-3-2-4-12(15)14-8-11(17)6-7-13(14)16(19)18-10;1-8-7-12-9-3-2-4-10(16)14(9)15-11(20(12)19-8)5-6-13(17)18-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-4-5-8-3-2-6-11-9(8)10(7)12;6-2-4(8)1-5(9)3-7;;;;;;/h1-16H;4-7,9-11,13H,12H2,1-3H3;4,6-8,11H,1-3H3;2-6,8-9H,1H3;2-4,6-7H,1H3;1-9,13H;2-6,12H,1H3;1,8H,2-3H2;;;;;;/q-2;4*-1;;;;2*+2;;;;/p-2.
What are the key properties of CID 161462532?
CID 161462532 has a molecular weight of 3135.75 g/mol, XLogP of 32.60, 11 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161462532 is sourced from PubChem (CID 161462532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).